Molecular structure and vibrational spectra analysis of diethylsilanediol by IR and Raman spectroscopies and DFT calculations

Abstract

A thorough theoretical analysis (DFT/B3LYP) of the potential energy surface of diethylsilanediol (DESD) allowed finding ten stable conformations of the molecule, differing on the relative arrangement of both ethyl and hydroxyl groups. The Boltzmann’s population analysis allowed establishing their stability order that was justified in terms of the anomeric effect analyzed by means of the Natural Bond Orbitals methodology. Besides, DESD was synthesized and characterized using FT-IR and Raman spectroscopies data, firstly reported in this work, combined with DFT calculations (B3LYP/aug-ccpVTZ). Finally some of the main structural and vibrational features of this and other closely related alkylsilanediols, i. e. DMSD and EMSD, have been put together in order to establish some trends that can allow a better understanding of the chemistry of these compounds.